tert-butyl N-[(4-methoxybenzoyl)amino]carbamate

C13H18N2O4 — CID 3117725

IUPACtert-butyl N-[(4-methoxybenzoyl)amino]carbamate
SMILESCOc1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15-14-11(16)9-5-7-10(18-4)8-6-9/h5-8H,1-4H3,(H,14,16)(H,15,17)
InChIKeyMKWNDPLBLUYPKK-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.86
Rot. Bonds2

About tert-butyl N-[(4-methoxybenzoyl)amino]carbamate

tert-butyl N-[(4-methoxybenzoyl)amino]carbamate (PubChem CID 3117725) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl N-[(4-methoxybenzoyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methoxybenzoyl)amino]carbamate
PubChem CID3117725
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nametert-butyl N-[(4-methoxybenzoyl)amino]carbamate
SMILESCOc1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15-14-11(16)9-5-7-10(18-4)8-6-9/h5-8H,1-4H3,(H,14,16)(H,15,17)
InChIKeyMKWNDPLBLUYPKK-UHFFFAOYSA-N
XLogP1.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methoxybenzoyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(4-methoxybenzoyl)amino]carbamate (CID 3117725) is tert-butyl N-[(4-methoxybenzoyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(4-methoxybenzoyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(4-methoxybenzoyl)amino]carbamate is COc1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(4-methoxybenzoyl)amino]carbamate?
The InChIKey is MKWNDPLBLUYPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15-14-11(16)9-5-7-10(18-4)8-6-9/h5-8H,1-4H3,(H,14,16)(H,15,17).
What are the key properties of tert-butyl N-[(4-methoxybenzoyl)amino]carbamate?
tert-butyl N-[(4-methoxybenzoyl)amino]carbamate has a molecular weight of 266.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-methoxybenzoyl)amino]carbamate is sourced from PubChem (CID 3117725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).